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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗
DOE OSTI2026

Quantum critical point followed by Kondo-like behavior due to Cu substitution in the itinerant antiferromagnet La 2 ⁢(Cu 𝑥 ⁢Ni 1−𝑥 ) 7

La 2 ⁢Ni 7 is an itinerant magnetic system with a small ordered moment of ∼ 0.1⁢µ 𝐵 /Ni and a series of antiferromagnetic (AFM) transitions at 𝑇 1 = 61.0K, 𝑇 2 = 56.5K, and 𝑇 3 = 42.2K. 𝑀 ⁡(𝐻), and 𝜌 ⁡(𝐻) isotherms as well as constant field 𝑀⁡ (𝑇) and 𝜌 ⁡(𝑇) measurements on single-crystalline samples manifest a complex, anisotropic 𝐻−𝑇 phase diagram with multiple phase lines. Here, in this study, we present the growth and characterization of single crystals of the La 2 ⁢(Cu 𝑥 ⁢Ni 1−𝑥 ) 7 series for 0 ≤ 𝑥 ≤ 0.181. We measured powder x-ray diffraction and composition, as well as anisotropic temperature- and field-dependent resistivity, temperature- and field-dependent magnetization, and temperature-dependent heat capacity on these single crystals. Using the measured data we infer a transition temperature-composition (𝑇−𝑥) phase diagram for this system to study the evolution of the AFM ordering upon Cu substitution. For 0 ≤ 𝑥 ≤ 0.097, the system remains magnetically ordered at base temperature with 𝑥 ≤ 0.012, showing signs of multiple AFM ordering temperatures. For the higher substitution levels 0.125 ≤ 𝑥 ≤ 0.181, there are no signatures of magnetic ordering, but anomalous features in resistance and heat capacity data are observed which are consistent with the Kondo effect in this system. The intermediate 𝑥 = 0.105 sample lies between the magnetic ordered and the Kondo regime and is in the vicinity of the AFM quantum critical point (QCP). Thus, La 2⁢ (Cu 𝑥 ⁢Ni 1−𝑥 ) 7 is an example of a small moment system that can be tuned through a QCP. Given these data combined with the fact that the La 2⁢ Ni 7 structure has kagomelike, Ni sublattices running perpendicular to the crystallographic 𝑐 axis, and a predicted 3⁢𝑑-electron flat band that contributes to the density of states near the Fermi energy, La 2 ⁢(Cu 𝑥 ⁢Ni 1−𝑥 ) 7 becomes a promising system to host and study exotic physics.

Das, Atreyee [Ames Laboratory, and Iowa State Univ↗
DOE OSTI2024

Effect of Ni substitution on the fragile magnetic system La 5 Co 2 Ge 3

La 5⁢ Co 2 ⁢Ge 3 is an itinerant ferromagnet with a Curie temperature T C of ~3.8K and a remarkably small saturated moment of 0.1µ B /Co. Here we present the growth and characterization of single crystals of the La 5 ⁢(Co 1–x⁢ Ni x ) 2 Ge 3 series for 0.00 ≤ x ≤ 0.186. Here we measured powder x-ray diffraction, composition as well as anisotropic temperature-dependent resistivity, temperature and field-dependent magnetization along with heat capacity on these single crystals. We also measured muon-spin rotation/relaxation (μ⁢SR) for some Ni substitutions (x = 0.027,0.036,0.074) to study the evolution of internal field with Ni substitution. Using the measured data we infer a low temperature, transition temperature-composition phase diagram for La 5 ⁢(Co 1–x ⁢Ni x ) 2 Ge 3 . We find that T C is suppressed for low dopings, x ≤ 0.014; whereas for 0.036 ≤ x ≤ 0.186, the samples are antiferromagnetic with a Néel temperature T N that goes through a weak and shallow maximum (T N ~ 3.4K for x~0.07) and then gradually decreases to 2.4 K by x = 0.186. For intermediate Ni substitutions, 0.016 ≤ x ≤ 0.027, two transition temperatures are inferred with T N >T C . Whereas the T–x phase diagram for La 5 ⁢(Co 1–x ⁢Ni x ) 2 Ge 3 and the T–p phase diagram determined for the parent La 5 ⁢Co 2 ⁢Ge 3 under hydrostatic pressure are grossly similar, changing from a low-doping or low-pressure ferromagnetic (FM) ground state to a high-doped or high-pressure antiferromagnetic (AFM) state, perturbation by Ni substitution enabled us to identify an intermediate doping regime where both FM and AFM transitions occur.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

High oxygen pressure floating zone growth and crystal structure of the metallic nickelates R4Ni3O10 ( R=La,Pr )

Single crystals of the metallic Ruddlesden-Popper trilayer nickelates R 4 Ni 3 O 10 ( R = La , Pr ) were successfully grown using an optical-image floating zone furnace under oxygen pressure ( p O 2 ) of 20 bar for La 4 Ni 3 O 10 and 140 bar for Pr 4 Ni 3 O 10 . Furthermore, a combination of synchrotron and laboratory x-ray single-crystal diffraction, high-resolution synchrotron x-ray powder diffraction and measurements of physical properties revealed that R 4 Ni 3 O 10 ( R = La , Pr ) crystallizes in the monoclinic P 2 1 / a ( Z = 2 ) space group at room temperature, and that a metastable orthorhombic phase ( Bmab ) can be trapped by postgrowth rapid cooling. Both La 4 Ni 3 O 10 and Pr 4 Ni 3 O 10 crystals undergo a metal-to-metal transition (MMT) below room temperature. In the case of Pr 4 Ni 3 O 10 , the MMT is found at 157.6 K. For La 4 Ni 3 O 10 , the MMT depends on the lattice symmetry: 147.5 K for Bmab vs 138.6 K for P 2 1 / a . Lattice anomalies were found at the MMT that, when considered together with the pronounced dependence of the transition temperature on subtle structural differences between Bmab and P 2 1 / a phases, demonstrate a not insignificant coupling between electronic and lattice degrees of freedom in these trilayer nickelates.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Magnetic polarons and spin-glass behavior in insulating La 1-x Sr x CoO 3 (x = 0.125 and 0.15)

The evolution of magnetic polarons in Sr doped La Co O 3 ( La 1 - x Sr x Co O 3 ) single crystal and polycrystalline samples are investigated by employing dc and ac magnetic measurement and small angle neutron scattering (SANS) techniques. The effect of magnetic field and temperature on magnetic polarons is experimentally studied for La 0.875 Sr 0.125 Co O 3 and La 0.85 Sr 0.15 Co O 3 compounds that belong to the spin glass insulating regime of the broader compositional phase diagram of this system. Langevin analyses of the isothermal magnetization curves in the notional paramagnetic regime prove the existence of magnetic polarons with large moments. The dc field superimposed ac susceptibility data and the analysis of the glassy dynamics prove that the size of polarons in 15% Sr doped crystal increase as the field is increased while the field effect is not visible in the 12.5% Sr doped crystal. A polycrystalline sample of La 0.85 Sr 0.15 Co O 3 is analyzed by SANS experiments, which confirm nonzero correlation length at temperatures far above the macroscopic ordering temperature and hence the presence of magnetic polarons.

36 MATERIALS SCIENCE↗
DOE OSTI2021

LA-R43S6-L1 Postshot Report [Slides]

The Ranchero LA-R43S6-L1 test (formerly referred to as LA-43S-L1. The R specifically designates it is a Ranchero device and the 6 indicates a 6” high explosive charge diameter in anticipation of using larger diameters in the future.) was conducted on 3/8/17 with good success. The experiment was the first test of a “Swooped” Ranchero flux compression generator (FCG), and the load for the test was an aluminum imploding liner. In addition to the swoop, the stator was anodized to provide an insulating layer instead of one or more layers of polyethylene as had been the case for all earlier Ranchero tests. Using the Firing point TA-39-88 capacitor bank, 3.5 MA was delivered to the FCG for the initial magnetic field, and 36.4 MA were delivered to the load having an initial inductance of 2.5 nH. Implosion speeds over 1.1 cm/us were recorded, which exceeds previous LANL solid liner experimental results. The test was diagnosed with 18 PDV channels, 12 of which recorded liner implosion data, and the other 6 of which tracked the FCG armature during flux compression. These armature expansion data recorded during flux compression are the first of their kind, and it was previously unknown, due to unknown effects of the SF 6 in the flux compression volume, whether or not the expansion could be recorded using the PDV technique. Post shot 2D MHD calculations employed a complete external circuit model, and an improved flux diffusion model not available prior to the test. Results from these simulations show very good agreement with the experimental result. Four PDV channels recorded the liner implosion viewed radially outward from the center of the liner. All four of these probes recorded implosion velocities greater that 1 cm/µs, with the cylindrical center displaced by ~2 mm from actual center. Four PDV channels looked at +10° angles from the CMU wall, and four looked at -10° angles. A glide plane interaction is shown moving toward the center of the liner in MHD calculations, and PDV probes provide confirmation. The high explosive (HE) in the LA-R43S6-L1 test was PBX 9501 which had to be glued together in many pieces, and the test was preceded by a camera test to verify that the PBX 9501 could be assembled with acceptable tolerance in glue joints to prevent severing the armature during expansion. The camera test verified an acceptable armature performance, and results are given in complete detail in a post shot report LA-UR-19-20124, and summarized here. This report provides complete detail of the considerable body of data obtained on the test and in the post shot calculations. It is prepared in Power Point for ease of preparation and future review. Shot documentation available in the LANL on-line library are included as references, and non-referenceable documents will be cited and stored in an LA- R43S6-L1 post shot folder stored on an M-6 shared drive. Fabrication drawings are also maintained in an M-6 shared drive and paper files are available from M-6 personnel. This report will be maintained as a PowerPoint document on the shared drive, as well, since included movies will play and graphs from Excel files retain information in the PowerPoint versions. PDF versions are required for clearance and are not to large to send by e-mail.

42 ENGINEERING↗
DOE OSTI2021

FY2021 Status Report on the Computing Systems for the Yucca Mountain Project TSPA-LA Models and Testing of Selected Process Models

Sandia National Laboratories continued evaluation of the total system performance assessment (TSPA) for License Application (LA) computing systems for the previously considered Yucca Mountain Project (YMP). This was done to maintain the operational readiness of the computing infrastructure (computer hardware and software) and knowledge capability for total system performance assessment) type analysis, as directed by the National Nuclear Security Administration (NNSA), DOE 2010. The FY21 task included continued operation of the cluster; maintenance of the TSPA-LA models (with GoldSim 9.60.300); continued assessment of the status of the Infiltration Model; (a process model that feeds the TSP -LA) and preliminary assessments of the Unsaturated Zone Flow Model and the Saturated Zone Flow and Transport Model Abstraction (process models that feed the TSPA-LA). The 2014 cluster and supporting software systems are currently fully operational to support TSPA-LA type analyses.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Net-zero Microgrid Program Report: Microrred de la Montaña Feasibility Study (Executive Summary Extended)

This feasibility study provides the technical and economic rationale for the Microrred de la Montaña as a viable solution for supplying reliable and resilient electricity to an underserved region in Puerto Rico – a region that is the first to be disconnected from the grid and the last to be restored, enduring months long outages. It begins the process of the development of the microgrid through conceptual design, engineering, detailed electrical design, implementation, and operation. The Microrred de la Montaña is organized under the governance of the Cooperativa Hidroeléctrica de la Montaña (Cooperativa) which has legal status as a cooperative and power provider under the laws of Puerto Rico. The members are the municipalities of Adjuntas, Jayuya, Lares and Utuado with a combined population of 90,000. These municipalities are in central Puerto Rico – a mountainous region that is extremely vulnerable to weather events and excessive, long-duration power outages and are among the poorest and most disadvantaged regions in Puerto Rico. Funding from external sources is necessary to acquire the resources for a resilient power delivery system. Regulatory support is necessary to establish operational relationships with the incumbent power providers. The Microrred de la Montaña is envisioned as a resilient microgrid that manages distributed energy resources – local solar, storage, and hydroelectricity over an upgraded distribution network within the boundaries of four municipalities. This feasibility study provides the results of an extensive techno-economic analysis to form a sound basis for decision-making by community leaders, their constituents, funding and investment agencies, and regulators to realize the benefits that are achievable by fully implementing the design and planning recommended for the Microrred de la Montaña.

13 HYDRO ENERGY↗
DOE OSTI2024

El Estudio de Resiliencia de la Red Electrica de Puerto Rico y Transiciones a Energia 100% Renovable (PR100): Informe Final [Puerto Rico Grid Resilience and Transitions to 100% Renewable Energy Study (PR100): Final Report]

El Estudio de Resiliencia de la Red de Puerto Rico y Transiciones a Energia 100% Renovable (PR100) es un analisis integral basado en amplios aportes de las partes interesadas sobre posibles caminos para que Puerto Rico alcance su meta de 100% de energía renovable para 2050. PR100 fue un esfuerzo integrado que se baso en experiencia y capacidades de los laboratorios nacionales contribuyentes que exploraron posibles caminos para que Puerto Rico logre su objetivo de 100% de energía renovable en el largo plazo (para 2050), aumente la confiabilidad y la resiliencia en el plazo inmediato (dentro de los proximos anos), y trabajar hacia la justicia energetica. El proposito del estudio es brindar apoyo a las decisiones e informar las decisiones de inversion para los implementadores de la transicion energetica de Puerto Rico. See NREL/TP-6A20-88384 for the English translation of this report.

100% renewable energy target↗
DOE OSTI2024

Guide de base pour l'energie solaire hors reseau en Haiti: 4. Considerations relatives a la demande et a l'offre pour l'energie solaire hors reseau

Cette formation donne un apercu des informations et des concepts cles de l'energie solaire hors reseau en Haiti, renforcant ainsi les connaissances fondamentales et la capacite de catalyser l'interet pour l'energie solaire hors reseau pour l'electrification rurale en Haiti. Ce cours a rythme libre est offert en anglais et en francais et couvre une variete de sujets lies a l'acces a l'energie en Haiti, notamment les produits solaires hors reseau, le potentiel du marche en Haiti, les considerations liees a l'offre et a la demande, la conception, l'installation et la maintenance du systeme, -modeles commerciaux solaires en reseau, modelisation financiere, genre et acces a l'energie, utilisation productive de l'energie et adaptation au climat. La formation est destinee aux etudiants universitaires, aux partenaires gouvernementaux, aux ONG, aux bailleurs de fonds, aux partenaires de developpement, aux professionnels, etc. Aucune connaissance prealable du solaire hors reseau ou d'Haiti n'est requise pour beneficier de cette formation. See NREL/PR-7A40-89247 for the English translation of this document.

customers↗
DOE OSTI2025

Magnetic La 0.7 Sr 0.3 MnO 3 Membranes Synthesized by Etching a Sr 3 Al 2 O 6 Sacrificial Layer Using an Intermediary Manganite Protection Layer

The integration of perovskite oxides onto flexible substrates has witnessed significant advancements owing to the development of an epitaxial lift-off technique utilizing a Sr 3 Al 2 O 6 sacrificial layer. However, Sr 3 Al 2 O 6 is susceptible to instability in both air and high-temperature oxygen atmospheres, potentially leading to degradation during the growth of the functional oxide layer. In this study, we investigate the use of an oxygen-deficient La 0.7 Sr 0.3 MnO 3 as capping layer, and demonstrate its ability to stabilize Sr 3 Al 2 O 6 films in ambient air. We successfully synthesized freestanding La 0.7 Sr 0.3 MnO 3 membranes by etching this sacrificial layer and transferring them onto flexible polymer substrates. Importantly, the magnetic properties of the La 0.7 Sr 0.3 MnO 3 films are preserved in these membranes. Furthermore, our results underline that employing a thin manganite capping layer ensures both high structural quality and the preservation of functional properties in the resulting membranes.

Deposition↗
DOE OSTI2020

Materials Data on La(IO3)3 by Materials Project

La(IO3)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.86 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.98 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. There are nine inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the seventh I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the eighth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the ninth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(NO3)3 by Materials Project

La(NO3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.66–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form distorted corner-sharing LaO12 cuboctahedra. There are a spread of La–O bond distances ranging from 2.65–2.82 Å. In the third La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.59–2.81 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(MgSi)2 by Materials Project

La(MgSi)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.78 Å. La is bonded to eight equivalent Si atoms to form a mixture of distorted face and edge-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.26 Å. Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Al10V)2 by Materials Project

LaV2Al20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.16 Å) and twelve longer (3.25 Å) La–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlLaAl10V cuboctahedra, and faces with six equivalent AlLaAl10V cuboctahedra. There are six shorter (2.59 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.86 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent La and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one La, one V, and ten Al atoms to form distorted AlLaAl10V cuboctahedra that share corners with fifteen equivalent AlLaAl10V cuboctahedra, edges with two equivalent AlLaAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlLaAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Cd10Ni)2 by Materials Project

LaNi2Cd20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.43 Å) and twelve longer (3.48 Å) La–Cd bond lengths. Ni is bonded to twelve Cd atoms to form NiCd12 cuboctahedra that share corners with six equivalent NiCd12 cuboctahedra, edges with eighteen equivalent CdLaCd10Ni cuboctahedra, and faces with six equivalent CdLaCd10Ni cuboctahedra. There are six shorter (2.81 Å) and six longer (3.08 Å) Ni–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ni and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.12 Å. In the second Cd site, Cd is bonded to one La, one Ni, and ten Cd atoms to form distorted CdLaCd10Ni cuboctahedra that share corners with fifteen equivalent CdLaCd10Ni cuboctahedra, edges with two equivalent CdLaCd10Ni cuboctahedra, edges with three equivalent NiCd12 cuboctahedra, a faceface with one NiCd12 cuboctahedra, and faces with fifteen equivalent CdLaCd10Ni cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.93–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent La and twelve equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(TiAl10)2 by Materials Project

Ti2Al20La crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.20 Å) and twelve longer (3.27 Å) La–Al bond lengths. Ti is bonded to twelve Al atoms to form corner-sharing TiAl12 cuboctahedra. There are six shorter (2.62 Å) and six longer (2.85 Å) Ti–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one La, one Ti, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.97 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. All Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a linear geometry to two equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SeO3)2 by Materials Project

La(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two La(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. There are four inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. In the second Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. In the third Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.73 Å. In the fourth Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom.

36 MATERIALS SCIENCE↗